ethyl 5-({[(tert-butoxy)carbonyl]amino}methyl)-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 54144
• Molecular Formular: C11H17N3O5
• Molecular Mass: 271.26978
• Monoisotopic Mass: 271.11682066
• SMILES: c1(nnc(o1)CNC(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O5/c1-5-17-9(15)8-14-13-7(18-8)6-12-10(16)19-11(2,3)4/h5-6H2,1-4H3,(H,12,16)
• InChIKey: AWBKZLODEPRJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[(tert-butoxy)carbonyl]amino}methyl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-{[(tert-butoxycarbonyl)amino]methyl}-1,3,4-oxadiazole-2-carboxylate
• Synonyms: Ethyl 5-(tert-butyloxycarbonylaminomethyl)-[1,3,4] oxadiazole-2-carboxylate

Database IDs

• MDL Number: MFCD10568221
• PubChem SID: 162058907
• PubChem CID: 10084542

CALCULATED PROPERTIES

• Acid pKa: 12.730138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1835476
• LogD (pH = 7.4): 0.18354583
• Log P: 0.18354762
• Molar Refractivity: 65.9081 cm^3
• Polarizability: 24.879084 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%